ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate

C13H22BrN3O2 — CID 62130469

IUPACethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate
SMILESCCNC(C)(Cn1nc(C)c(Br)c1C)C(=O)OCC
InChIInChI=1S/C13H22BrN3O2/c1-6-15-13(5,12(18)19-7-2)8-17-10(4)11(14)9(3)16-17/h15H,6-8H2,1-5H3
InChIKeyDIIKBIYULOVUSR-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.19
Rot. Bonds6

About ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate

ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate (PubChem CID 62130469) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate
PubChem CID62130469
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Nameethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate
SMILESCCNC(C)(Cn1nc(C)c(Br)c1C)C(=O)OCC
InChIInChI=1S/C13H22BrN3O2/c1-6-15-13(5,12(18)19-7-2)8-17-10(4)11(14)9(3)16-17/h15H,6-8H2,1-5H3
InChIKeyDIIKBIYULOVUSR-UHFFFAOYSA-N
XLogP2.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
CID 62129434
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propylamino)propanamide
CID 62130627
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanamide
CID 62128361
methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 62130453
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106806652
ethyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(ethylamino)-2-methylpropanoate
CID 115561599
2-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-cyclopropylpropanamide
CID 63920704
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64810023
ethyl 3-(3-ethoxyphenoxy)-2-(ethylamino)-2-methylpropanoate
CID 62337488
ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
CID 62129212
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanamide
CID 63920900
ethyl 2-(ethylamino)-3-[4-(methoxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 63972573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate (CID 62130469) is ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate is CCNC(C)(Cn1nc(C)c(Br)c1C)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The InChIKey is DIIKBIYULOVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-6-15-13(5,12(18)19-7-2)8-17-10(4)11(14)9(3)16-17/h15H,6-8H2,1-5H3.
What are the key properties of ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate has a molecular weight of 332.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate is sourced from PubChem (CID 62130469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).